대한화학회지 (Journal of the Korean Chemical Society)

  • 제43권6호
  • /
  • Pages.621-627
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  • 1999
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  • 1017-2548(pISSN)
  • /
  • 2234-8530(eISSN)
대한화학회 (Korean Chemical Society)
권호 표지

향상된 결합 파라미터를 도입한 순이론적 탄화수소 생성엔탈피 결정

Hydrocarbon Enthalpies of Formation from ab initio Calculations Improved Through Bond Parameters

  • Duchowicz, P. (CEQUINOR Departamento de Quimica, Facultad de Ciencias Exactas Universidad Nacional de La Plata) ;
  • Castro, E.A. (CEQUINOR Departamento de Quimica, Facultad de Ciencias Exactas Universidad Nacional de La Plata)
  • 발행 : 19991200
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초록

순이론적인 계산으로부터 얻은 전체 에너지로부터 탄화수소의 생성 엔탈피를 계산하는 새로운 방법을 제안하여였다. 이 방법은 결합 파라미터를 도입하여 원자의 전체 갯수에 근거를 두는 과거의 방법론을 개선한 것이다. 현 방법론의 결과는 우수하며 생성 엔탈피 계산의 평균오차는 실험 오차보다 작은 것으로 나타났다. 제안하는 방법론을 확실히 하기 위한 몇 가지 가능한 확장법도 제시하였다.

A new predictive scheme to calculate hydrocarbon enthalpies of formation from ab initio total energy calculations is described. The method improves a previous computation procedure (based on the total number of atoms) through the inclusion of bond parameters. Present results are good enough and the average absolute errors in the computed values of enthalpies of formation are lower than the experimental uncertainties. Some possible extensions are pointed out in order to reach definitive conclusions about the proposed methodology.

키워드

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